3-ethyl-2-methyl-4-propoxybenzoic acid

C13H18O3 — CID 3021948

IUPAC3-ethyl-2-methyl-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)c(C)c1CC
InChIInChI=1S/C13H18O3/c1-4-8-16-12-7-6-11(13(14)15)9(3)10(12)5-2/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyABBXDXILOYVREI-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About 3-ethyl-2-methyl-4-propoxybenzoic acid

3-ethyl-2-methyl-4-propoxybenzoic acid (PubChem CID 3021948) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-ethyl-2-methyl-4-propoxybenzoic acid.

Molecular Properties

Compound Name3-ethyl-2-methyl-4-propoxybenzoic acid
PubChem CID3021948
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-ethyl-2-methyl-4-propoxybenzoic acid
SMILESCCCOc1ccc(C(=O)O)c(C)c1CC
InChIInChI=1S/C13H18O3/c1-4-8-16-12-7-6-11(13(14)15)9(3)10(12)5-2/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyABBXDXILOYVREI-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methoxybenzoic Acid
CID 7478
Octylparaben
CID 14642
MS 3 (enzyme inhibitor)
CID 100450
Diffractaic Acid
CID 94870
Anofinic acid
CID 5319235
Ethyl 4-ethoxybenzoate
CID 90232
4-Ethoxybenzoic acid
CID 12093
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
4-(Octyloxy)benzoic acid
CID 17231
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, ethyl ester
CID 80201
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate
CID 94623

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-4-propoxybenzoic acid?
The IUPAC name of 3-ethyl-2-methyl-4-propoxybenzoic acid (CID 3021948) is 3-ethyl-2-methyl-4-propoxybenzoic acid.
What is the SMILES notation for 3-ethyl-2-methyl-4-propoxybenzoic acid?
The canonical SMILES for 3-ethyl-2-methyl-4-propoxybenzoic acid is CCCOc1ccc(C(=O)O)c(C)c1CC.
What is the InChIKey of 3-ethyl-2-methyl-4-propoxybenzoic acid?
The InChIKey is ABBXDXILOYVREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-8-16-12-7-6-11(13(14)15)9(3)10(12)5-2/h6-7H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of 3-ethyl-2-methyl-4-propoxybenzoic acid?
3-ethyl-2-methyl-4-propoxybenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-4-propoxybenzoic acid is sourced from PubChem (CID 3021948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).